This PR is to handle Open Babel 3's new API while still supporting Open Babel 2. Small scope, pretty straightforward.
More generally, it'd be curious to get your thoughts on what (if any) value this python wrapper's provided over the last few years. If there's a use case to integrate it more deeply into RASPA, I'm open. Alternately, if it's a largely useless appendage, I'm okay removing it and maybe putting it into a separate repo w/ RASPA as a dependency. Let me know - happy to help either way!
dubbelda
commented
3 years ago
@dubbelda hope you've been well!
This PR is to handle Open Babel 3's new API while still supporting Open Babel 2. Small scope, pretty straightforward.
More generally, it'd be curious to get your thoughts on what (if any) value this python wrapper's provided over the last few years. If there's a use case to integrate it more deeply into RASPA, I'm open. Alternately, if it's a largely useless appendage, I'm okay removing it and maybe putting it into a separate repo w/ RASPA as a dependency. Let me know - happy to help either way!